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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bandeira, Nuno | |
| dc.date.accessioned | 2025-09-26T17:11:05Z | - |
| dc.date.available | 2026-05-20T18:52:35Z | - |
| dc.date.created | 2025-09-26T19:10:21.025452+02:00 | |
| dc.date.issued | 2025-09-26T19:10:21.025452+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478824 | - |
| dc.description.abstract | 0e- | |
| dc.publisher | BioISI | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-581 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Photosensitizers | |
| dc.subject | Iron | |
| dc.subject | Tripodal ligands | |
| dc.title | /_Ir(ppy)2(dtb-bpy)_+/0e- Ir(ppy)2(dtb-bpy)_+1H+ | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.1 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | x2c-SV(P)all | |
| cml.basisset | x2c/J | |
| cml.basisset | CPCM(acetonitrile) | |
| cml.basisset | x2c-TZVPall | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 2 | |
| cml.energy.value | -19597.03088083895636 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C40H41IrN4 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Fe(NPiso) - DOI: 10.19061/iochem-bd-6-581 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478824
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